GENERAL INFO

Title: 000138944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 N 2 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1259.14254814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -8.8567 -0.0005 8.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5135 -151.8238 -168.4780 0.0013 -25.0545 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1259.14255275 Eh
Zero-point correction 0.373235 Eh
Thermal correction to Energy 0.398598 Eh
Thermal correction to Enthalpy 0.399542 Eh
Thermal correction to Gibbs Free Energy 0.314605 Eh
Sum of electronic and zero-point Energies -1258.769318 Eh
Sum of electronic and thermal Energies -1258.743955 Eh
Sum of electronic and thermal Enthalpies -1258.743010 Eh
Sum of electronic and thermal Free Energies -1258.827948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -8.8567 0.0000 8.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2962 -153.0368 -168.6954 0.0001 -24.9234 0.0000

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